Synthesis, structural characterization, DFT calculations and Hirshfeld surface analysis of (R)-2-((S)-2((S)-hydroxy(ferrocenyl)methyl)aziridin-1yl)butan-1-ol

Abstract The title compound, C 17 H 23 FeNO 2 ( 2 ), has been synthesized and its crystal structure has been determined from single crystal X-ray diffraction study. Crystals are monoclinic, a = 6.3541 (5), b = 10.1934 (5), c = 12.6744 (8) A, β = 92.898 (6)°, space group P2 1 , Z = 2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G basis set in ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths, bond angles and torsion angles) and spectroscopic (FT-IR, 1 H NMR and 13 C NMR) properties of the title compound have been calculated theoretically and compared with the experimental data. Crystal structure analysis was supported with the Hirshfeld surface and fingerprint plots enabled the identification of the significant intermolecular interactions. In addition to HS, QTAIM (quantum theory of atoms in molecules) analysis was studied to determine the intermolecular hydrogen bond energies. Also the NCI (non-covalent interaction) plots revealed the intermolecular interactions in real space as isosurfaces between the interacted molecules.